(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride

C17H20ClNO3 — CID 46780466

IUPAC(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride
SMILESC=C(C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2;/h3-7,12-16H,1,8-9H2,2H3;1H
InChIKeyQAVHVYYGPPOIEY-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.28
Rot. Bonds3

About (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride

(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride (PubChem CID 46780466) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride
PubChem CID46780466
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride
SMILESC=C(C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2;/h3-7,12-16H,1,8-9H2,2H3;1H
InChIKeyQAVHVYYGPPOIEY-UHFFFAOYSA-N
XLogP2.28
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride?
The IUPAC name of (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride (CID 46780466) is (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride.
What is the SMILES notation for (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride?
The canonical SMILES for (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride is C=C(C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1.Cl.
What is the InChIKey of (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride?
The InChIKey is QAVHVYYGPPOIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2;/h3-7,12-16H,1,8-9H2,2H3;1H.
What are the key properties of (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride?
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride is sourced from PubChem (CID 46780466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).